5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene

C18H14BrCl2F3 — CID 134222206

IUPAC5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene
SMILESCc1ccc(/C=C/C(c2cc(Cl)c(C)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C18H14BrCl2F3/c1-10-3-4-12(7-15(10)19)5-6-14(18(22,23)24)13-8-16(20)11(2)17(21)9-13/h3-9,14H,1-2H3/b6-5+
InChIKeyGGMJBQMPHDOBCR-AATRIKPKSA-N
MW438.11 g/mol
LogP7.73
Rot. Bonds3

About 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene

5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene (PubChem CID 134222206) has the molecular formula C18H14BrCl2F3 and a molecular weight of 438.11 g/mol. Its IUPAC name is 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene.

Molecular Properties

Compound Name5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene
PubChem CID134222206
Molecular FormulaC18H14BrCl2F3
Molecular Weight438.11 g/mol
Exact Mass435.96
IUPAC Name5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene
SMILESCc1ccc(/C=C/C(c2cc(Cl)c(C)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C18H14BrCl2F3/c1-10-3-4-12(7-15(10)19)5-6-14(18(22,23)24)13-8-16(20)11(2)17(21)9-13/h3-9,14H,1-2H3/b6-5+
InChIKeyGGMJBQMPHDOBCR-AATRIKPKSA-N
XLogP7.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.11
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
CID 134221895
4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol
CID 144652979
2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 134225506
2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
CID 134217903
1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-2,3,4-trifluorobenzene
CID 134217727
ethyl 2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 123405669
4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 134217404
ethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
CID 144653024
4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 90216478
N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide
CID 134217853
1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
CID 134217547
N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide
CID 148880791

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene?
The IUPAC name of 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene (CID 134222206) is 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene.
What is the SMILES notation for 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene?
The canonical SMILES for 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene is Cc1ccc(/C=C/C(c2cc(Cl)c(C)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene?
The InChIKey is GGMJBQMPHDOBCR-AATRIKPKSA-N. The full InChI is InChI=1S/C18H14BrCl2F3/c1-10-3-4-12(7-15(10)19)5-6-14(18(22,23)24)13-8-16(20)11(2)17(21)9-13/h3-9,14H,1-2H3/b6-5+.
What are the key properties of 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene?
5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene has a molecular weight of 438.11 g/mol, XLogP of 7.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene is sourced from PubChem (CID 134222206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).